Novel and highly potent histamine H3 receptor ligands. Part 1: withdrawing of hERG activity
Pre-clinical investigation of some aryl-piperidinyl ether histamine H3 receptor antagonists revealed a strong hERG binding. To overcome this issue, we have developed a QSAR model specially dedicated to H3 receptor ligands. This model was designed to be directly applicable in medicinal chemistry with...
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| Published in | Bioorganic & medicinal chemistry letters Vol. 21; no. 18; pp. 5378 - 5383 |
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| Main Authors | , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Amsterdam
Elsevier Ltd
15.09.2011
Elsevier |
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| Online Access | Get full text |
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| Abstract | Pre-clinical investigation of some aryl-piperidinyl ether histamine H3 receptor antagonists revealed a strong hERG binding. To overcome this issue, we have developed a QSAR model specially dedicated to H3 receptor ligands. This model was designed to be directly applicable in medicinal chemistry with no need of molecular modeling. The resulting recursive partitioning trees are robust (80–85% accuracy), but also simple and comprehensible. A novel promising lead emerged from our work and the structure–activity relationships are presented. |
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| AbstractList | Pre-clinical investigation of some aryl-piperidinyl ether histamine H3 receptor antagonists revealed a strong hERG binding. To overcome this issue, we have developed a QSAR model specially dedicated to H3 receptor ligands. This model was designed to be directly applicable in medicinal chemistry with no need of molecular modeling. The resulting recursive partitioning trees are robust (80-85% accuracy), but also simple and comprehensible. A novel promising lead emerged from our work and the structure-activity relationships are presented. |
| Author | Labeeuw, Olivier Poupardin-Olivier, Olivia Levoin, Nicolas Calmels, Thierry Lecomte, Jeanne-Marie Schwartz, Jean-Charles Berrebi-Bertrand, Isabelle Capet, Marc |
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| Keywords | Histamine HERG QSAR H3R H3 histamine receptor Toxicity Benzene derivatives Prediction Aminoether Ionic channel Structure activity relation Piperidine derivatives Affinity Property structure relationship Antagonist Circulatory system Chemical synthesis Lipophilicity Physicochemical properties |
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| SubjectTerms | antagonists Binding Sites - drug effects Biological and medical sciences Dose-Response Relationship, Drug Ethers - chemical synthesis Ethers - chemistry Ethers - pharmacology H3R HERG Histamine Histamine H3 Antagonists - chemical synthesis Histamine H3 Antagonists - chemistry Histamine H3 Antagonists - pharmacology Humans Ligands Medical sciences Miscellaneous Models, Molecular Molecular Structure Neuropharmacology Neurotransmitters. Neurotransmission. Receptors Pharmacology. Drug treatments QSAR Quantitative Structure-Activity Relationship quantitative structure-activity relationships receptors Stereoisomerism Trans-Activators - antagonists & inhibitors Trans-Activators - metabolism Transcriptional Regulator ERG |
| Title | Novel and highly potent histamine H3 receptor ligands. Part 1: withdrawing of hERG activity |
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